N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

C21H19FN4O5 — CID 126091936

IUPACN-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)N/N=C\c3ccc(N4CCCC4)c(F)c3)oc12
InChIInChI=1S/C21H19FN4O5/c1-30-18-11-15(26(28)29)9-14-10-19(31-20(14)18)21(27)24-23-12-13-4-5-17(16(22)8-13)25-6-2-3-7-25/h4-5,8-12H,2-3,6-7H2,1H3,(H,24,27)/b23-12-
InChIKeyBRCYROINIFGDIU-FMCGGJTJSA-N
MW426.40 g/mol
LogP3.85
Rot. Bonds6

About N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 126091936) has the molecular formula C21H19FN4O5 and a molecular weight of 426.40 g/mol. Its IUPAC name is N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
PubChem CID126091936
Molecular FormulaC21H19FN4O5
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC NameN-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)N/N=C\c3ccc(N4CCCC4)c(F)c3)oc12
InChIInChI=1S/C21H19FN4O5/c1-30-18-11-15(26(28)29)9-14-10-19(31-20(14)18)21(27)24-23-12-13-4-5-17(16(22)8-13)25-6-2-3-7-25/h4-5,8-12H,2-3,6-7H2,1H3,(H,24,27)/b23-12-
InChIKeyBRCYROINIFGDIU-FMCGGJTJSA-N
XLogP3.85
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126101698
7-methoxy-5-nitro-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50858257
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 21374231
7-methoxy-N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 50856409
N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 6293096
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126098927
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 3968013
N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126206335
N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126017896
N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126024214
N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 50866649
5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126151566

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (CID 126091936) is N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is COc1cc([N+](=O)[O-])cc2cc(C(=O)N/N=C\c3ccc(N4CCCC4)c(F)c3)oc12.
What is the InChIKey of N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is BRCYROINIFGDIU-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H19FN4O5/c1-30-18-11-15(26(28)29)9-14-10-19(31-20(14)18)21(27)24-23-12-13-4-5-17(16(22)8-13)25-6-2-3-7-25/h4-5,8-12H,2-3,6-7H2,1H3,(H,24,27)/b23-12-.
What are the key properties of N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 426.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126091936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).